9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum

C41H29N5OPt-2 — CID 162465505

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum

9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum (PubChem CID 162465505) has the molecular formula C41H29N5OPt-2 and a molecular weight of 802.80 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• PubChem CID: 162465505
• Molecular Formula: C41H29N5OPt-2
• Molecular Weight: 802.80 g/mol
• Exact Mass: 802.20
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum
• SMILES: [C-]#[N+]c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c(-[n+]2[c-]n(-c3ccccc3)c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C41H29N5O.Pt/c1-41(2,3)28-20-21-43-40(22-28)46-36-15-9-8-14-34(36)35-19-18-32(26-39(35)46)47-33-24-29(42-4)23-31(25-33)45-27-44(30-12-6-5-7-13-30)37-16-10-11-17-38(37)45;/h5-24H,1-3H3;/q-2
• InChIKey: JGBMWBRYZVAQHU-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 40.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.80
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum (CID 162465505) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum is [C-]#[N+]c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c(-[n+]2[c-]n(-c3ccccc3)c3ccccc32)c1.[Pt].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

The InChIKey is JGBMWBRYZVAQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5O.Pt/c1-41(2,3)28-20-21-43-40(22-28)46-36-15-9-8-14-34(36)35-19-18-32(26-39(35)46)47-33-24-29(42-4)23-31(25-33)45-27-44(30-12-6-5-7-13-30)37-16-10-11-17-38(37)45;/h5-24H,1-3H3;/q-2;.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum?

9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum has a molecular weight of 802.80 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 162465505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).